5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one

C27H21BrFN3O2S — CID 4583647

About 5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one

5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 4583647) has the molecular formula C27H21BrFN3O2S and a molecular weight of 550.45 g/mol. Its IUPAC name is 5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 4583647
• Molecular Formula: C27H21BrFN3O2S
• Molecular Weight: 550.45 g/mol
• Exact Mass: 549.05
• IUPAC Name: 5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2/SC(=Cc3cn(Cc4ccccc4F)c4ccc(Br)cc34)C(=O)N2C)cc1
• InChI: InChI=1S/C27H21BrFN3O2S/c1-31-26(33)25(35-27(31)30-20-8-10-21(34-2)11-9-20)13-18-16-32(15-17-5-3-4-6-23(17)29)24-12-7-19(28)14-22(18)24/h3-14,16H,15H2,1-2H3/b25-13?,30-27+
• InChIKey: GKPJZEOQIRYDGO-IDSUXWGASA-N
• XLogP: 6.83
• TPSA: 46.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one (CID 4583647) is 5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one is COc1ccc(/N=C2/SC(=Cc3cn(Cc4ccccc4F)c4ccc(Br)cc34)C(=O)N2C)cc1.

What is the InChIKey of 5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The InChIKey is GKPJZEOQIRYDGO-IDSUXWGASA-N. The full InChI is InChI=1S/C27H21BrFN3O2S/c1-31-26(33)25(35-27(31)30-20-8-10-21(34-2)11-9-20)13-18-16-32(15-17-5-3-4-6-23(17)29)24-12-7-19(28)14-22(18)24/h3-14,16H,15H2,1-2H3/b25-13?,30-27+.

What are the key properties of 5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 550.45 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 4583647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).